| CAS Number | 906092-45-3 |
| Catalog Number | AG00IG8F(AGN-PC-0WAZ46) |
| Chemical Name | 4-iodo-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine |
| IUPAC Name | 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine |
| InChI | InChI=1S/C13H10IN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3 |
| InChI Key | KLDSFRZUPGWQCX-UHFFFAOYSA-N |
| MDL Number | MFCD09907940 |
| Molecular Formula | C13H10IN3O2S |
| Molecular Weight | 399.2069 |
| SMILES | IC1(=NC=NC2(=C1C=CN2S(=O)(=O)C3(=CC=C(C)C=C3))) |
| Synonyms | 906092-45-3,
4-IODO-7-[(4-METHYLPHENYL)SULFONYL]-7H-PYRROLO[2,3-D]PYRIMIDINE,
4-Iodo-7-(toluene-4-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidine,
4-iodo-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine,
SCHEMBL4075074,
KLDSFRZUPGWQCX-UHFFFAOYSA-N,
ZINC95708042,
AKOS024255668,
PB26528,
KS-0000245Z,
CS-0055206,
4-iodo-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine,
Q-1723,
CS-4130,
4-IODO-7-[ SULFONYL]-7H-PYRROLO[2,3-D]PYRIMIDINE,
|
| Complexity | 445 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.954g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 399.206g/mol |
| Monoisotopic Mass | 398.954g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number